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Geometry for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3H

1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N

wB97X-D/3-21G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9579   0.0000 0.0000 0.9579
C2 0.0000 1.2528 0.0000   0.0000 1.2528 0.0000
C3 1.0849 -0.6264 0.0000   1.0849 -0.6264 0.0000
C4 -1.0849 -0.6264 0.0000   -1.0849 -0.6264 0.0000
C5 0.0000 0.0000 -0.9579   0.0000 0.0000 -0.9579
H6 0.0000 0.0000 2.0425   0.0000 0.0000 2.0425
H7 0.0000 0.0000 -2.0425   0.0000 0.0000 -2.0425
H8 0.9096 1.8572 0.0000   0.9096 1.8572 0.0000
H9 -0.9096 1.8572 0.0000   -0.9096 1.8572 0.0000
H10 1.1536 -1.7163 0.0000   1.1536 -1.7163 0.0000
H11 2.0632 -0.1409 0.0000   2.0632 -0.1409 0.0000
H12 -2.0632 -0.1409 0.0000   -2.0632 -0.1409 0.0000
H13 -1.1536 -1.7163 0.0000   -1.1536 -1.7163 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5770 1.5770 1.5770 1.9159 1.0846 3.0004 2.2791 2.2791 2.2791 2.2791 2.2791 2.2791
C2 1.5770 2.1699 2.1699 1.5770 2.3961 2.3961 1.0921 1.0921 3.1853 2.4898 2.4898 3.1853
C3 1.5770 2.1699 2.1699 1.5770 2.3961 2.3961 2.4898 3.1853 1.0921 1.0921 3.1853 2.4898
C4 1.5770 2.1699 2.1699 1.5770 2.3961 2.3961 3.1853 2.4898 2.4898 3.1853 1.0921 1.0921
C5 1.9159 1.5770 1.5770 1.5770 3.0004 1.0846 2.2791 2.2791 2.2791 2.2791 2.2791 2.2791
H6 1.0846 2.3961 2.3961 2.3961 3.0004 4.0850 2.9066 2.9066 2.9066 2.9066 2.9066 2.9066
H7 3.0004 2.3961 2.3961 2.3961 1.0846 4.0850 2.9066 2.9066 2.9066 2.9066 2.9066 2.9066
H8 2.2791 1.0921 2.4898 3.1853 2.2791 2.9066 2.9066 1.8192 3.5819 2.3072 3.5819 4.1264
H9 2.2791 1.0921 3.1853 2.4898 2.2791 2.9066 2.9066 1.8192 4.1264 3.5819 2.3072 3.5819
H10 2.2791 3.1853 1.0921 2.4898 2.2791 2.9066 2.9066 3.5819 4.1264 1.8192 3.5819 2.3072
H11 2.2791 2.4898 1.0921 3.1853 2.2791 2.9066 2.9066 2.3072 3.5819 1.8192 4.1264 3.5819
H12 2.2791 2.4898 3.1853 1.0921 2.2791 2.9066 2.9066 3.5819 2.3072 3.5819 4.1264 1.8192
H13 2.2791 3.1853 2.4898 1.0921 2.2791 2.9066 2.9066 4.1264 3.5819 2.3072 3.5819 1.8192
Maximum atom distance is 4.1264Å between atoms H8 and H13.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.806 C1 C3 C5 74.806
C1 C4 C5 74.806 C2 C1 C3 86.937
C2 C1 C4 86.937 C2 C5 C3 86.937
C2 C5 C4 86.937 C3 C1 C4 86.937
C3 C5 C4 86.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.082 C1 C2 H9 116.082
C1 C3 H10 116.082 C1 C3 H11 116.082
C1 C4 H12 116.082 C1 C4 H13 116.082
C2 C1 H6 127.403 C2 C5 H7 127.403
C3 C1 H6 127.403 C3 C5 H7 127.403
C4 C1 H6 127.403 C4 C5 H7 127.403
C5 C2 H8 116.082 C5 C2 H9 116.082
C5 C3 H10 116.082 C5 C3 H11 116.082
C5 C4 H12 116.082 C5 C4 H13 116.082
H8 C2 H9 112.792 H10 C3 H11 112.792
H12 C4 H13 112.792

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.